(2S)-2-azaniumyl-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]acetate

Details

• Internal ID: 2d21d715-85d7-4531-96e7-608592eab5a2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-azaniumyl-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]acetate
• SMILES (Canonical): CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)CC(=C)CCCC3=NC[C@@H]1C)(C)O)C)O)[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30+,31+,33-,34+,35-,36+,38+,39+,40+,41+,42+/m0/s1
• InChI Key: HSMXADLEHIWNJP-FAJFETRWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄N₂O₉
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.46118162 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5678	56.78%
Caco-2	-	0.8407	84.07%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4580	45.80%
OATP2B1 inhibitior	-	0.5741	57.41%
OATP1B1 inhibitior	+	0.8296	82.96%
OATP1B3 inhibitior	+	0.9308	93.08%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9778	97.78%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	+	0.7327	73.27%
CYP3A4 substrate	+	0.7416	74.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.9800	98.00%
CYP2C9 inhibition	-	0.8572	85.72%
CYP2C19 inhibition	-	0.8339	83.39%
CYP2D6 inhibition	-	0.9102	91.02%
CYP1A2 inhibition	-	0.8607	86.07%
CYP2C8 inhibition	+	0.7993	79.93%
CYP inhibitory promiscuity	-	0.9686	96.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5222	52.22%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.9189	91.89%
Skin irritation	-	0.6817	68.17%
Skin corrosion	-	0.9081	90.81%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3956	39.56%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7891	78.91%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8819	88.19%
Acute Oral Toxicity (c)	III	0.5673	56.73%
Estrogen receptor binding	+	0.7496	74.96%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	-	0.5390	53.90%
Glucocorticoid receptor binding	+	0.6705	67.05%
Aromatase binding	+	0.6642	66.42%
PPAR gamma	+	0.6478	64.78%
Honey bee toxicity	-	0.6436	64.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9295	92.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.17%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.09%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.89%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.35%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.13%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.98%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.82%	89.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.33%	90.71%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	89.33%	98.46%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.57%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.20%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.89%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.39%	97.53%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.23%	93.56%
CHEMBL1914	P06276	Butyrylcholinesterase	83.97%	95.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.09%	93.04%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.89%	96.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.12%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.26%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.43%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.43%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21632542
• LOTUS: LTS0173438
• wikiData: Q105033129